GENERAL INFO

Title: 000163325
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101014
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 6 O 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -306.045265984 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2616 -0.1109 0.0234 2.2644

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.0621 -32.9514 -32.8493 1.5413 4.6878 -0.1782

JOB |

Energies

Energy Value Units
SCF Done: -306.045249821 Eh
Zero-point correction 0.092036 Eh
Thermal correction to Energy 0.098907 Eh
Thermal correction to Enthalpy 0.099852 Eh
Thermal correction to Gibbs Free Energy 0.061101 Eh
Sum of electronic and zero-point Energies -305.953213 Eh
Sum of electronic and thermal Energies -305.946342 Eh
Sum of electronic and thermal Enthalpies -305.945398 Eh
Sum of electronic and thermal Free Energies -305.984149 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2629 -0.0699 -0.0497 2.2645

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.4300 -33.0474 -32.8031 -3.7271 3.4162 0.0623

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